ProDenCeR: a Python package to Project first-principles Densities onto Cubic harmonics and Representations

ORAL

Abstract

We present ProDenCeR, a Python package for analyzing electron and spin densities obtained from density functional theory (DFT). The code projects real-space densities from standard outputs of VASP and Abinit onto cubic (tesseral) harmonics, enabling a systematic decomposition of local charge and spin distributions into atomic charge and magnetic multipole moments. It also decomposes densities into irreducible representations of crystallographic space groups, both at the Gamma point and at arbitrary commensurate k-points. This framework enables the identification and visualization of symmetry-breaking order parameters such as electronic polarization and chirality, as well as higher-order magnetic multipoles. Together, these capabilities make ProDenCeR a unified toolkit for connecting first-principles electronic structure data to multipolar and group-theoretical analyses of quantum materials.

Presenters

  • Luca Buiarelli

    • University of Minnesota

Authors

  • Luca Buiarelli

    • University of Minnesota
  • Hyeonseo Park

    • University of Minnesota
  • Seongjoo Jung

    • University of Minnesota
  • Turan Birol

    • University of Minnesota
    • University of Minnesota, Twin Cities